Information card for entry 7111499

Structure parameters

• Formula: C18 H27 F6 Fe2 N2 O6 P3 S2
• Calculated formula: C18 H27 F6 Fe2 N2 O6 P3 S2
• SMILES: [Fe]123([H][Fe]41([S]2CN(C[S]34)c1ccc(N(=O)=O)cc1)([P](C)(C)C)(C#[O])C#[O])([P](C)(C)C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: An insight into the protonation property of a diiron azadithiolate complex pertinent to the active site of Fe-only hydrogenases
• Authors of publication: Dong, Weibing; Wang, Mei; Liu, Xiaoyang; Jin, Kun; Li, Guanghua; Wang, Fujun; Sun, Licheng
• Journal of publication: Chemical Communications
• Year of publication: 2006
• Journal issue: 3
• Pages of publication: 305 - 307
• a: 11.307 ± 0.0006 Å
• b: 14.1755 ± 0.0005 Å
• c: 18.9123 ± 0.0009 Å
• α: 90°
• β: 104.846 ± 0.003°
• γ: 90°
• Cell volume: 2930.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0968
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.1654
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No